CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181422 (96974)

Formula C₁₀H₁₀O₃

MW 178.19

InChIKey PPKAIMDMNWBOKN-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.7

logP 1.2729

PSA 54.37

MR 47.8008

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.90606

PM7_Total_Energy_ev -2249.0061

PM7_Electronic_Energy_ev -11423.69185

PM7_Dipole_Debye 1.055

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.763

PM7_LUMO_Energy_ev -0.834

PM7_COSMO_Area_square_ang 214.54

PM7_COSMO_Volue_cubic_ang 217.68

PM7_Electron_Affinity_ev 0.834

PM7_Ionization_Energy_ev 9.763

PM7_Energy_Gap_ev 8.929

PM7_Global_Hardness_ev 4.4645

PM7_Global_Softness_ev 0.22398924851607122

PM7_Chemical_Potential_ev -5.2985

PM7_Electronigativity_ev 5.2985

PM7_Back_Donation_Energy_ev -1.116125

PM7_Electrophilicity_ev 3.1441485328704224

OPENEYE_Name 2-oxo-4-phenyl-butanoic acid

SMILES c1ccc(cc1)CCC(=O)C(=O)O

Canonical_SMILES O=C(C(=O)O)CCc1ccccc1

InChI 1/C10H10O3/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)/f/h12H

InChI_3D 1S/C10H10O3/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)

AuxInfo 1/1/N:1,2,3,4,5,9,10,6,7,8,11,12,13/E:(2,3)(4,5)(12,13)/F:1,2,3,4,5,9,10,6,7,8,11,13,12/E:(2,3)(4,5)/rA:23nCCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s6;s7s9;d7;d8;s8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.0104,0;.866,5.5104,0;0,3.0104,0;0,4.0104,0;-.866,5.5104,0;1.7321,5.0104,0;.866,6.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;1.299,6.7604,0;

Duplicates ChEBI181422

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181422.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181422.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181422.sdf

Formula	C₁₀H₁₀O₃
MW	178.19
InChIKey	PPKAIMDMNWBOKN-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.7
logP	1.2729
PSA	54.37
MR	47.8008
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.90606
PM7_Total_Energy_ev	-2249.0061
PM7_Electronic_Energy_ev	-11423.69185
PM7_Dipole_Debye	1.055
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.763
PM7_LUMO_Energy_ev	-0.834
PM7_COSMO_Area_square_ang	214.54
PM7_COSMO_Volue_cubic_ang	217.68
PM7_Electron_Affinity_ev	0.834
PM7_Ionization_Energy_ev	9.763
PM7_Energy_Gap_ev	8.929
PM7_Global_Hardness_ev	4.4645
PM7_Global_Softness_ev	0.22398924851607122
PM7_Chemical_Potential_ev	-5.2985
PM7_Electronigativity_ev	5.2985
PM7_Back_Donation_Energy_ev	-1.116125
PM7_Electrophilicity_ev	3.1441485328704224
OPENEYE_Name	2-oxo-4-phenyl-butanoic acid
SMILES	c1ccc(cc1)CCC(=O)C(=O)O
Canonical_SMILES	O=C(C(=O)O)CCc1ccccc1
InChI	1/C10H10O3/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)/f/h12H
InChI_3D	1S/C10H10O3/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)
AuxInfo	1/1/N:1,2,3,4,5,9,10,6,7,8,11,12,13/E:(2,3)(4,5)(12,13)/F:1,2,3,4,5,9,10,6,7,8,11,13,12/E:(2,3)(4,5)/rA:23nCCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s6;s7s9;d7;d8;s8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.0104,0;.866,5.5104,0;0,3.0104,0;0,4.0104,0;-.866,5.5104,0;1.7321,5.0104,0;.866,6.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;1.299,6.7604,0;
Duplicates	ChEBI181422
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181422.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181422.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181422.sdf